Disentangling peptide configurations via two-dimensional electronic spectroscopy: Ab initio simulations beyond the Frenkel exciton hamiltonian (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Disentangling peptide configurations via two-dimensional electronic spectroscopy: Ab initio simulations beyond the Frenkel exciton hamiltonian (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/jz5002314 (literal)

Alternative label

• Nenov, Artur; Rivalta, Ivan; Cerullo, Giulio; Mukamel, Shaul; Garavelli, Marco (2014)
  Disentangling peptide configurations via two-dimensional electronic spectroscopy: Ab initio simulations beyond the Frenkel exciton hamiltonian
  in The journal of physical chemistry letters
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Nenov, Artur; Rivalta, Ivan; Cerullo, Giulio; Mukamel, Shaul; Garavelli, Marco (literal)

Pagina inizio

• 767 (literal)

Pagina fine

• 771 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://www.scopus.com/record/display.url?eid=2-s2.0-84894569690&origin=inward (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 5 (literal)

Rivista

• ?The ?journal of physical chemistry letters (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 4 (literal)

Note

• Scopu (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Alma Mater Studiorum Universita di Bologna; Ecole Normale Superieure de Lyon; Politecnico di Milano; UC Irvine (literal)

Titolo

• Disentangling peptide configurations via two-dimensional electronic spectroscopy: Ab initio simulations beyond the Frenkel exciton hamiltonian (literal)

Abstract

• Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have been recently extended to the optical domain in the ultraviolet (UV) spectral region. UV-active aromatic side chains can thus be used as local highly specific markers for tracking dynamics and structural rearrangements of proteins. Here we demonstrate that 2D electronic spectra of a model proteic system, a tetrapeptide with two aromatic side chains, contain enough structural information to distinguish between two different configurations with distant and vicinal side chains. For accurate simulations of the 2DUV spectra in solution, we combine a quantum mechanics/molecular mechanics approach based on wave function methods, accounting for interchromophores coupling and environmental effects, with nonlinear response theory. The proposed methodology reveals effects, such as charge transfer between vicinal aromatic residues that remain concealed in conventional exciton Hamiltonian approaches. Possible experimental setups are discussed, including multicolor experiments and signal manipulation techniques for limiting undesired background contributions and enhancing 2DUV signatures of specific electronic couplings. © 2014 American Chemical Society. (literal)

Prodotto di

• Istituto di fotonica e nanotecnologie (IFN) (Istituto)

Autore CNR

• GIULIO NICOLA CERULLO (Unità di personale esterno)

Insieme di parole chiave

• Parole chiave di "Disentangling peptide configurations via two-dimensional electronic spectroscopy: Ab initio simulations beyond the Frenkel exciton hamiltonian" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di fotonica e nanotecnologie (IFN) (Istituto)

Autore CNR di

• GIULIO NICOLA CERULLO (Unità di personale esterno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ?The ?journal of physical chemistry letters (Rivista)

Insieme di parole chiave di

• Parole chiave di "Disentangling peptide configurations via two-dimensional electronic spectroscopy: Ab initio simulations beyond the Frenkel exciton hamiltonian" (Insieme di parole chiave)